Information card for entry 2005778

Structure parameters

• Chemical name: 6-amino-1,3-dimethyl-5-(3-penten-2-one-4-yl)-aminouracil
• Formula: C11 H16 N4 O3
• Calculated formula: C11 H16 N4 O3
• SMILES: N1(C)C(=O)N(C)C(=O)C(NC(C)=CC(=O)C)=C1N
• Title of publication: 6-Amino-1,3-dimethyl-5-(4-oxo-2-penten-2-yl)aminouracil
• Authors of publication: Jimenez-Pulido, S. B.; Low, J. N.; Ferguson, G.; Moreno-Carretero, M. N.; Hueso-Ureña, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3110 - 3112
• a: 11.916 ± 0.002 Å
• b: 9.2894 ± 0.0013 Å
• c: 12.835 ± 0.002 Å
• α: 90°
• β: 117.607 ± 0.011°
• γ: 90°
• Cell volume: 1259 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1361
• Weighted residual factors for significantly intense reflections: 0.1164
• Goodness-of-fit parameter for all reflections: 0.929
• Goodness-of-fit parameter for significantly intense reflections: 1.216
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No